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CeMgH6

Alexandria ALEX

Alex-ID: agm076183322 · 空间群: P1 (#1)

基础信息

化学式
CeMgH6
Alex-ID
agm076183322
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
70.76
ų
晶胞参数 a
4.1093
Å
晶胞参数 b
5.6230
Å
晶胞参数 c
5.9499
Å
α 角
58.77
°
β 角
50.34
°
γ 角
42.16
°

组成

元素组成(原子分数)
组成信息
化学式
CeMgH6
Ce
1.00 · 12.5%
Mg
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1028
eV/atom
形成能
-0.3189
eV/atom
校正后总能量
-29.5184
eV
原始总能量
-29.5184
eV

电子结构

间接带隙
0.7376
eV
直接带隙
0.9519
eV
费米能级态密度
-0.0489
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_91_spg121

分解产物

MgH6 CeH3 MgH2

计算时间

2025-06-26 02:03:56

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076183322).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm076183322
data_agm076183322
_cell_length_a     4.10931
_cell_length_b     5.62299
_cell_length_c     5.94991
_cell_angle_alpha  58.77064
_cell_angle_beta   50.33569
_cell_angle_gamma  42.16121
_cell_volume       70.76363
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.15601 0.71650 0.59060 1.00000
  Mg1 Mg 0.47340 0.29114 0.13236 1.00000
  H1 H 0.97659 0.23054 0.50111 1.00000
  H2 H 0.83089 0.76387 0.35490 1.00000
  H3 H 0.72863 0.67174 0.09124 1.00000
  H4 H 0.44302 0.19409 0.86257 1.00000
  H5 H 0.52116 0.63958 0.81354 1.00000
  H6 H 0.62030 0.24254 0.40368 1.00000
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